methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C14H18O4 — CID 11230440

IUPACmethyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2C=C1
InChIInChI=1S/C14H18O4/c1-16-13(15)10-5-6-11-12(9-10)18-14(17-11)7-3-2-4-8-14/h5-6,9,11-12H,2-4,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyQVFBWTZXUZGAEI-NWDGAFQWSA-N
MW250.29 g/mol
LogP2.10
Rot. Bonds1

About methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 11230440) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID11230440
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2C=C1
InChIInChI=1S/C14H18O4/c1-16-13(15)10-5-6-11-12(9-10)18-14(17-11)7-3-2-4-8-14/h5-6,9,11-12H,2-4,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyQVFBWTZXUZGAEI-NWDGAFQWSA-N
XLogP2.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 11230440) is methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2C=C1.
What is the InChIKey of methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is QVFBWTZXUZGAEI-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18O4/c1-16-13(15)10-5-6-11-12(9-10)18-14(17-11)7-3-2-4-8-14/h5-6,9,11-12H,2-4,7-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 11230440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).